(2S,3S)-3-methyl-2-({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)pentan-1-ol

• ChemBase编号: 463614
• 分子式: C16H24F3NO
• 平均质量: 303.3630696
• 单一同位素质量: 303.18099905
• SMILES: C(c1cc(CC(N[C@@H]([C@H](CC)C)CO)C)ccc1)(F)(F)F
• Canonical SMILES: OC[C@H]([C@H](CC)C)NC(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H24F3NO/c1-4-11(2)15(10-21)20-12(3)8-13-6-5-7-14(9-13)16(17,18)19/h5-7,9,11-12,15,20-21H,4,8,10H2,1-3H3/t11-,12?,15+/m0/s1
• InChIKey: HFSNSIKAKDAPHH-CPNOVKFWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-methyl-2-({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)pentan-1-ol
• IUPAC传统名: (2S,3S)-3-methyl-2-({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)pentan-1-ol
• 别名: (2S,3S)-3-methyl-2-({1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}amino)-1-pentanol

理论计算性质

JChem

• Acid pKa: 15.111777
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9527832
• LogD (pH = 7.4): 1.6335462
• Log P: 4.1732163
• 摩尔折射率: 78.7612 cm^3
• 极化性: 29.948689 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.06
• LOG S: -3.88
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7